2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid

C13H14O3 — CID 84683559

IUPAC2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid
SMILESCC(C)c1coc2cccc(CC(=O)O)c12
InChIInChI=1S/C13H14O3/c1-8(2)10-7-16-11-5-3-4-9(13(10)11)6-12(14)15/h3-5,7-8H,6H2,1-2H3,(H,14,15)
InChIKeyCNNNNKKITFJUCL-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.18
Rot. Bonds3

About 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid

2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid (PubChem CID 84683559) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid
PubChem CID84683559
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid
SMILESCC(C)c1coc2cccc(CC(=O)O)c12
InChIInChI=1S/C13H14O3/c1-8(2)10-7-16-11-5-3-4-9(13(10)11)6-12(14)15/h3-5,7-8H,6H2,1-2H3,(H,14,15)
InChIKeyCNNNNKKITFJUCL-UHFFFAOYSA-N
XLogP3.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxy-1-benzofuran-3-yl)butanoic acid
CID 117119216
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
2-(4-bromo-1-benzofuran-3-yl)propanoic acid
CID 117119174
3-(3-methyl-1-benzofuran-4-yl)propanoic acid
CID 82396704
3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117119182
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid
CID 81037273
2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid
CID 170156785
2-(4-chloro-1-benzofuran-3-yl)propan-1-ol
CID 117119144
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
1-(3-propan-2-yl-1-benzofuran-4-yl)piperazine
CID 82385549
2-(1-benzofuran-3-yl)propan-1-ol
CID 23614436

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid?
The IUPAC name of 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid (CID 84683559) is 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid.
What is the SMILES notation for 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid?
The canonical SMILES for 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid is CC(C)c1coc2cccc(CC(=O)O)c12.
What is the InChIKey of 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid?
The InChIKey is CNNNNKKITFJUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8(2)10-7-16-11-5-3-4-9(13(10)11)6-12(14)15/h3-5,7-8H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid?
2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid has a molecular weight of 218.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-yl-1-benzofuran-4-yl)acetic acid is sourced from PubChem (CID 84683559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).